3-(7-methoxynaphthalen-2-yl)-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 264326
• Molecular Formular: C21H16N2O3
• Molecular Mass: 344.36334
• Monoisotopic Mass: 344.11609238
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(cc1)ccc(c2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)c1nn(cc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H16N2O3/c1-26-18-10-9-14-7-8-15(11-16(14)12-18)20-19(21(24)25)13-23(22-20)17-5-3-2-4-6-17/h2-13H,1H3,(H,24,25)
• InChIKey: WYCWYJSWJWFDRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methoxynaphthalen-2-yl)-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(7-methoxynaphthalen-2-yl)-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 3-(7-methoxynaphthalen-2-yl)-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD13196315
• PubChem SID: 164320236
• PubChem CID: 45792549

CALCULATED PROPERTIES

• Acid pKa: 3.3609204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4526398
• LogD (pH = 7.4): 1.1680838
• Log P: 4.581528
• Molar Refractivity: 99.3535 cm^3
• Polarizability: 40.78453 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 4.591

Product Information

• Purity: 95%